3-oxobutyl benzoate

C11H12O3 — CID 10899468

IUPAC3-oxobutyl benzoate
SMILESCC(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-9(12)7-8-14-11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyYRRYDUBYQRWSRJ-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.82
Rot. Bonds4

About 3-oxobutyl benzoate

3-oxobutyl benzoate (PubChem CID 10899468) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-oxobutyl benzoate.

Molecular Properties

Compound Name3-oxobutyl benzoate
PubChem CID10899468
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-oxobutyl benzoate
SMILESCC(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-9(12)7-8-14-11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyYRRYDUBYQRWSRJ-UHFFFAOYSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzoyloxypropanoic acid
CID 21263483
2-(3-oxobutylsulfinyl)ethyl benzoate
CID 126605308
2-benzoyloxyethyl benzoate;ethene
CID 67969171
azane;2-methoxyethyl benzoate
CID 174560204
propyl acetate;propyl benzoate
CID 123140515
(111C)butyl benzoate
CID 11994383
(5-hydroxy-3,4-dioxohexyl) benzoate
CID 54048606
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
2-(methylamino)ethyl benzoate
CID 158644589

Frequently Asked Questions

What is the IUPAC name of 3-oxobutyl benzoate?
The IUPAC name of 3-oxobutyl benzoate (CID 10899468) is 3-oxobutyl benzoate.
What is the SMILES notation for 3-oxobutyl benzoate?
The canonical SMILES for 3-oxobutyl benzoate is CC(=O)CCOC(=O)c1ccccc1.
What is the InChIKey of 3-oxobutyl benzoate?
The InChIKey is YRRYDUBYQRWSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-9(12)7-8-14-11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 3-oxobutyl benzoate?
3-oxobutyl benzoate has a molecular weight of 192.21 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutyl benzoate is sourced from PubChem (CID 10899468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).